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Magnetic Properties of Co-(Os, Mn)Co-doped ZrO2 Within GGA and mBJ Approaches

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Abstract

We used density function theory (DFT) with the generalized gradient approximation (GGA) and the modified Becke–Johnson (mBJ) of the exchange-correlation energy and potential to investigate the electronic structure and magnetic properties in cubic crystalline of Zr14TMCoO32 when TM = Os and Mn The scientific problem that will be investigated in this paper is related to that behavior of crystal field splitting besides exchange splitting according to the used of (Co, TM)codoped ZrO2 The calculated density of states (DOS) exhibits a band gap of pure ZrO2 with mBJ potential closer to the experimental one. Moreover, the TM position has been chosen after checking many proposed supercell positions. In Zr14MnCoO32 the system provides the hybridization between Os [5d] and Co [3d] but the total moment of that system within GGA is more important than mBJ due to the strong coupling between the Co and Os.

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Authors and Affiliations

  1. LMPHE, (URAC 12), Faculté des Sciences, Université Mohammed V, Rabat, Morocco

    Younes Ziat, Mourad Boujnah, Abdelilah Benyoussef & Abdallah El Kenz

  2. Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat, Morocco

    Abdelilah Benyoussef

  3. Hassan II Academy of Science and Technology, Rabat, Morocco

    Abdelilah Benyoussef

Authors
  1. Younes Ziat
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  2. Mourad Boujnah
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  3. Abdelilah Benyoussef
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  4. Abdallah El Kenz
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Correspondence to Abdallah El Kenz.

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Ziat, Y., Boujnah, M., Benyoussef, A. et al. Magnetic Properties of Co-(Os, Mn)Co-doped ZrO2 Within GGA and mBJ Approaches. J Supercond Nov Magn 28, 3397–3403 (2015). https://doi.org/10.1007/s10948-015-3171-x

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  • DOI: https://doi.org/10.1007/s10948-015-3171-x

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